4-methyl-3-[2-oxo-2-(propylcarbamoylamino)ethoxy]benzoic acid

C14H18N2O5 — CID 60698853

IUPAC4-methyl-3-[2-oxo-2-(propylcarbamoylamino)ethoxy]benzoic acid
SMILESCCCNC(=O)NC(=O)COc1cc(C(=O)O)ccc1C
InChIInChI=1S/C14H18N2O5/c1-3-6-15-14(20)16-12(17)8-21-11-7-10(13(18)19)5-4-9(11)2/h4-5,7H,3,6,8H2,1-2H3,(H,18,19)(H2,15,16,17,20)
InChIKeyCMDFNEOJRZBLFT-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.31
Rot. Bonds6

About 4-methyl-3-[2-oxo-2-(propylcarbamoylamino)ethoxy]benzoic acid

4-methyl-3-[2-oxo-2-(propylcarbamoylamino)ethoxy]benzoic acid (PubChem CID 60698853) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-methyl-3-[2-oxo-2-(propylcarbamoylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[2-oxo-2-(propylcarbamoylamino)ethoxy]benzoic acid
PubChem CID60698853
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name4-methyl-3-[2-oxo-2-(propylcarbamoylamino)ethoxy]benzoic acid
SMILESCCCNC(=O)NC(=O)COc1cc(C(=O)O)ccc1C
InChIInChI=1S/C14H18N2O5/c1-3-6-15-14(20)16-12(17)8-21-11-7-10(13(18)19)5-4-9(11)2/h4-5,7H,3,6,8H2,1-2H3,(H,18,19)(H2,15,16,17,20)
InChIKeyCMDFNEOJRZBLFT-UHFFFAOYSA-N
XLogP1.31
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(methoxycarbonylamino)-2-oxoethoxy]-4-methylbenzoic acid
CID 60702407
3-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-4-methylbenzoic acid
CID 60702563
5-iodo-2-[2-oxo-2-(propylcarbamoylamino)ethoxy]benzoic acid
CID 78909446
4-[2-(butylcarbamoylamino)-2-oxoethoxy]benzoic acid
CID 43214758
4-methyl-3-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid
CID 60703784
4-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid
CID 45311911
2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-N-(propylcarbamoyl)acetamide
CID 7893813
2-(4-bromo-2-chlorophenoxy)-N-(propylcarbamoyl)acetamide
CID 5210911
2-(4-bromo-2-fluorophenoxy)-N-(propylcarbamoyl)acetamide
CID 2522978
3-methyl-4-(propylcarbamoylamino)benzoic acid
CID 28785867
2-(4-aminophenoxy)-N-(propylcarbamoyl)acetamide
CID 54908666
2-methyl-4-[2-oxo-2-(propylamino)ethoxy]benzoic acid
CID 107671260

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-oxo-2-(propylcarbamoylamino)ethoxy]benzoic acid?
The IUPAC name of 4-methyl-3-[2-oxo-2-(propylcarbamoylamino)ethoxy]benzoic acid (CID 60698853) is 4-methyl-3-[2-oxo-2-(propylcarbamoylamino)ethoxy]benzoic acid.
What is the SMILES notation for 4-methyl-3-[2-oxo-2-(propylcarbamoylamino)ethoxy]benzoic acid?
The canonical SMILES for 4-methyl-3-[2-oxo-2-(propylcarbamoylamino)ethoxy]benzoic acid is CCCNC(=O)NC(=O)COc1cc(C(=O)O)ccc1C.
What is the InChIKey of 4-methyl-3-[2-oxo-2-(propylcarbamoylamino)ethoxy]benzoic acid?
The InChIKey is CMDFNEOJRZBLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-3-6-15-14(20)16-12(17)8-21-11-7-10(13(18)19)5-4-9(11)2/h4-5,7H,3,6,8H2,1-2H3,(H,18,19)(H2,15,16,17,20).
What are the key properties of 4-methyl-3-[2-oxo-2-(propylcarbamoylamino)ethoxy]benzoic acid?
4-methyl-3-[2-oxo-2-(propylcarbamoylamino)ethoxy]benzoic acid has a molecular weight of 294.31 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-oxo-2-(propylcarbamoylamino)ethoxy]benzoic acid is sourced from PubChem (CID 60698853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).